1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 629115
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(oc(cc1)C)c1cc(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)ccc1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C26H37N3O2/c1-19(2)27-26(30)22-9-15-29(16-10-22)24-11-13-28(14-12-24)18-21-5-4-6-23(17-21)25-8-7-20(3)31-25/h4-8,17,19,22,24H,9-16,18H2,1-3H3,(H,27,30)
• InChIKey: YDEOOVBSHSEMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[3-(5-methyl-2-furyl)benzyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8508667
• LogD (pH = 7.4): 0.49341333
• Log P: 3.111709
• 摩尔折射率: 126.9968 cm^3
• 极化性: 50.37027 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.52
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5